16195303 -OEChem-03292400413D 41 43 0 0 0 0 0 0 0999 V2000 -2.8061 -0.8789 0.9503 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2373 -2.0918 0.5062 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7831 -0.8168 2.0104 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0801 2.7942 1.0774 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 -1.2523 -0.7415 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 0.8672 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7098 -0.3037 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0912 1.4883 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2365 0.9370 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9295 -0.9479 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3043 1.4069 -1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 -0.3085 1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8437 -0.4028 -1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5321 0.7718 -1.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0398 1.6373 0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7298 0.6933 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2474 0.8372 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 1.3837 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7686 -0.7002 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8868 1.4329 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1212 -0.6145 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9642 -1.3540 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0826 0.7790 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5103 -2.6792 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2558 -2.6783 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8534 2.4005 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0816 2.3205 -2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8144 -0.8366 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2463 1.1953 -2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 -0.1686 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5727 2.4095 0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8975 -1.3160 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8748 2.5195 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9253 -2.4379 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9806 1.3602 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5861 -3.5804 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5941 -2.9992 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3300 -2.0173 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2671 -3.0174 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5931 -3.0448 -1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0074 -3.1019 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 24 1 0 0 0 0 3 12 2 0 0 0 0 4 15 2 0 0 0 0 5 21 1 0 0 0 0 5 25 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 11 27 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 22 1 0 0 0 0 19 32 1 0 0 0 0 20 23 2 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 16195303 > 0.8 > 1 19 7 2 15 13 10 3 17 20 6 14 4 8 18 5 12 16 21 9 11 > 35 1 -0.23 10 0.08 11 -0.15 12 0.71 13 -0.15 14 -0.15 15 0.54 16 0.03 17 -0.14 18 -0.18 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 0.28 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.57 5 -0.36 6 0.03 7 0.08 8 -0.18 9 0.03 > 5 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 1 6 7 8 9 12 rings 6 16 19 20 21 22 23 rings 6 6 7 10 11 13 14 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 00F71EE700000001 > 100.1543 > 35.551 > 10554248 39 13695857130817546840 10670039 82 16660638531671545404 10835480 77 18336539512563585348 11578080 2 16589968453506519455 117089 54 17685500145406589811 12166972 35 18260554441637205092 12236239 1 16415480488535534617 12403259 118 11311768510157446617 12516196 113 18202562904058763792 12616971 3 15913048767698657329 12760667 363 18059855038962713585 12954195 1 18336541626003694153 13533116 47 17560517408656140192 13668630 136 18343023285535016238 13685833 64 18272090525724267408 13690498 29 18261103115498973631 13782708 43 18410851092157010262 13955234 65 17700966906269261136 14123256 34 18059861653723805750 14341114 328 13901904552747107864 14848160 23 18413387640160976156 14849402 71 13757486999870744506 14931854 50 18040992925525552946 15082195 135 17969233394525189412 15183329 4 17894907395638263216 15188451 53 15913037699620591900 15348495 7 11167933688777397396 15510800 12 17988656147138931494 15629462 23 18342464721012386065 17870717 6 18186800279677227757 1813 80 16630533963385809256 18335252 98 18338518659510591096 18643901 69 18187364364098289863 200 152 17989205945116241928 20028762 73 17989205911595657390 20105231 36 17894354385120360971 2026 5 18272367568723081919 20567600 247 17988071305378239511 21033650 10 17458905929347271973 21623969 137 17988647410425981614 21637258 2 16988836185552507961 22061861 79 18412260640642279148 22224240 67 9151173169054309765 22393880 68 18187355536827153552 23198884 109 16732700545304569445 23522609 53 17914366638158152337 23559900 14 18335698390299585376 2838139 119 14923936847309024637 3004659 81 18260827086350766480 312425 54 13542469764967991828 351380 3 17346595287730609532 3663271 9 12391511979823163836 4015057 19 18410299150574794392 439807 62 18409732867467859247 44880568 143 18040432183539088316 46194498 28 17969218013498040620 465052 167 18060705009275737332 5104073 3 17561366158681636576 5283173 99 18260543381732797556 56616090 284 18408604751252371104 5718773 13 18270963441340673310 59682541 35 9799400162167860349 636775 8 18271537433702382078 6608658 132 15791720876467001957 999808 66 18337396036790701235 > 485.14 20.05 2.46 1.26 16.2 0.82 -0.01 13.41 7.91 0.05 -0.13 -1.25 -0.1 2.2 > 1057.29 > 263.5 > 2 5 10 $$$$